(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

C17H18F2N6O — CID 139580301

IUPAC(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H18F2N6O/c18-17(19)3-5-25(6-4-17)14(26)12-7-22-15(23-8-12)24-16(1-2-16)13-9-20-11-21-10-13/h7-11H,1-6H2,(H,22,23,24)
InChIKeyHRJZOZMINXWFGV-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.24
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (PubChem CID 139580301) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
PubChem CID139580301
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H18F2N6O/c18-17(19)3-5-25(6-4-17)14(26)12-7-22-15(23-8-12)24-16(1-2-16)13-9-20-11-21-10-13/h7-11H,1-6H2,(H,22,23,24)
InChIKeyHRJZOZMINXWFGV-UHFFFAOYSA-N
XLogP2.24
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone (CID 139580301) is (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
The InChIKey is HRJZOZMINXWFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c18-17(19)3-5-25(6-4-17)14(26)12-7-22-15(23-8-12)24-16(1-2-16)13-9-20-11-21-10-13/h7-11H,1-6H2,(H,22,23,24).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone has a molecular weight of 360.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).